PC-Compounds ::= {
  {
    id {
      id cid 4550521
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      element {
        br,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        10,
        11,
        12,
        12,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        19,
        14,
        24,
        9,
        16,
        25,
        13,
        7,
        9,
        12,
        13,
        27,
        9,
        11,
        13,
        11,
        14,
        15,
        26,
        17,
        18,
        16,
        19,
        28,
        20,
        21,
        29,
        22,
        30,
        20,
        31,
        23,
        32,
        23,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop 9,
        lbottom 13,
        right 11,
        rtop 10,
        rbottom 26,
        parity any,
        type planar
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40
        },
        conformers {
          {
            x {
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 48255, 10, -4 },
              { 2866, 10, -3 },
              { 65856, 10, -4 },
              { 65468, 10, -4 },
              { 70468, 10, -4 },
              { 54641, 10, -4 },
              { 55686, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 69535, 10, -4 },
              { 63776, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 7948, 10, -3 },
              { 63657, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 83548, 10, -4 },
              { 67725, 10, -4 },
              { 7767, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 40611, 10, -4 },
              { 76634, 10, -4 },
              { 6001, 10, -3 },
              { 83125, 10, -4 },
              { 57491, 10, -4 },
              { 45981, 10, -4 },
              { 89714, 10, -4 },
              { 6408, 10, -3 },
              { 80192, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 2246, 10, -3 },
              { 2866, 10, -3 },
              { 3486, 10, -3 }
            },
            y {
              { -32215, 10, -4 },
              { -12215, 10, -4 },
              { 19421, 10, -4 },
              { -32215, 10, -4 },
              { -11064, 10, -4 },
              { 14809, 10, -4 },
              { 6149, 10, -4 },
              { 2785, 10, -4 },
              { 1273, 10, -3 },
              { -12215, 10, -4 },
              { -2215, 10, -4 },
              { 23944, 10, -4 },
              { -1283, 10, -4 },
              { -17215, 10, -4 },
              { -17215, 10, -4 },
              { -27215, 10, -4 },
              { 2499, 10, -3 },
              { 32035, 10, -4 },
              { -27215, 10, -4 },
              { -32215, 10, -4 },
              { 34125, 10, -4 },
              { 4117, 10, -3 },
              { 42215, 10, -4 },
              { -17215, 10, -4 },
              { -42215, 10, -4 },
              { 885, 10, -4 },
              { 5501, 10, -4 },
              { -14115, 10, -4 },
              { 19974, 10, -4 },
              { 31386, 10, -4 },
              { -38415, 10, -4 },
              { 34773, 10, -4 },
              { 46186, 10, -4 },
              { 47879, 10, -4 },
              { -11846, 10, -4 },
              { -20315, 10, -4 },
              { -22585, 10, -4 },
              { -42215, 10, -4 },
              { -48415, 10, -4 },
              { -42215, 10, -4 }
            },
            style {
              annotation {
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                10,
                10,
                12,
                12,
                14,
                15,
                16,
                17,
                18,
                19,
                21,
                22
              },
              aid2 {
                11,
                14,
                15,
                17,
                18,
                16,
                19,
                20,
                21,
                22,
                20,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 547, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 4
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371C07B38000010000000000000000000000001600000003060
00000000000000014000001E0058000001AC0C81980232C682620400880225525000820C002122
041AA80106ECE80D262ACCF19B84302A64C411CAEB9790C0300E00100110800840000020022100
108000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[(5-bromo-2,3-dimethoxy-phenyl)methylene]-1-phenyl-pyraz
olidine-3,5-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-phenylpyraz
olidine-3,5-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-phenylpyraz
olidine-3,5-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-phenylpyraz
olidine-3,5-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[(5-bromanyl-2,3-dimethoxy-phenyl)methylidene]-1-phenyl-
pyrazolidine-3,5-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-(5-bromo-2,3-dimethoxy-benzylidene)-1-phenyl-pyrazolidin
e-3,5-quinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H15BrN2O4/c1-24-15-10-12(19)8-11(16(15)25-2)9-
14-17(22)20-21(18(14)23)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,20,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "BSJSPBMKFJFYGL-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 35, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "402.02152"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H15BrN2O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "403.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC(=CC(=C1OC)C=C2C(=O)NN(C2=O)C3=CC=CC=C3)Br"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC(=CC(=C1OC)C=C2C(=O)NN(C2=O)C3=CC=CC=C3)Br"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 679, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "402.02152"
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}